I am going to calculate the magnetic moment of an Fe bulk using VASP code.
I learned that RWIGS should be set as the covalent radius of Fe atom. But I saw that the covalent radius of Fe is 132pm for low spin and 152pm for high spin.
If I set MAGMOM like 3 or 4, should I set RWIGS = 1.52 then?
RWIGS value for magnetic Fe
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hcchoi
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RWIGS value for magnetic Fe
Last edited by hcchoi on Tue Apr 07, 2009 4:47 am, edited 1 time in total.
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hra
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RWIGS value for magnetic Fe
Why do you want the magnetic moment inside some arbitrary sphere? You may as well calculate M as a function of R, and choose the value that suits you best 
Last edited by hra on Fri Apr 10, 2009 4:51 am, edited 1 time in total.